4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide

C16H12N2O3S — CID 155516326

IUPAC4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
SMILESN#Cc1cccc(/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H12N2O3S/c17-11-13-3-1-2-12(10-13)4-9-16(19)14-5-7-15(8-6-14)22(18,20)21/h1-10H,(H2,18,20,21)/b9-4+
InChIKeyGGGMTYBHIUWQAO-RUDMXATFSA-N
MW312.35 g/mol
LogP2.10
Rot. Bonds4

About 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide

4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide (PubChem CID 155516326) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
PubChem CID155516326
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
SMILESN#Cc1cccc(/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H12N2O3S/c17-11-13-3-1-2-12(10-13)4-9-16(19)14-5-7-15(8-6-14)22(18,20)21/h1-10H,(H2,18,20,21)/b9-4+
InChIKeyGGGMTYBHIUWQAO-RUDMXATFSA-N
XLogP2.10
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide?
The IUPAC name of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide (CID 155516326) is 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide is N#Cc1cccc(/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide?
The InChIKey is GGGMTYBHIUWQAO-RUDMXATFSA-N. The full InChI is InChI=1S/C16H12N2O3S/c17-11-13-3-1-2-12(10-13)4-9-16(19)14-5-7-15(8-6-14)22(18,20)21/h1-10H,(H2,18,20,21)/b9-4+.
What are the key properties of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide?
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 155516326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).